(3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate

C12H12N2O3 — CID 139030501

IUPAC(3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate
SMILESCOc1cccc(COC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14)
InChIKeyFPKSPQNXHHFSNA-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.78
Rot. Bonds4

About (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate

(3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate (PubChem CID 139030501) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate
PubChem CID139030501
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate
SMILESCOc1cccc(COC(=O)c2cn[nH]c2)c1
InChIInChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14)
InChIKeyFPKSPQNXHHFSNA-UHFFFAOYSA-N
XLogP1.78
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate (CID 139030501) is (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate is COc1cccc(COC(=O)c2cn[nH]c2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
The InChIKey is FPKSPQNXHHFSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14).
What are the key properties of (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate?
(3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 139030501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).